2-nitrobut-2-enoic acid

C4H5NO4 — CID 123292478

IUPAC2-nitrobut-2-enoic acid
SMILESCC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)
InChIKeyWTERXQXUTRDDKY-UHFFFAOYSA-N
MW131.09 g/mol
LogP0.25
Rot. Bonds2

About 2-nitrobut-2-enoic acid

2-nitrobut-2-enoic acid (PubChem CID 123292478) has the molecular formula C4H5NO4 and a molecular weight of 131.09 g/mol. Its IUPAC name is 2-nitrobut-2-enoic acid.

Molecular Properties

Compound Name2-nitrobut-2-enoic acid
PubChem CID123292478
Molecular FormulaC4H5NO4
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Name2-nitrobut-2-enoic acid
SMILESCC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)
InChIKeyWTERXQXUTRDDKY-UHFFFAOYSA-N
XLogP0.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrobut-2-enoic acid?
The IUPAC name of 2-nitrobut-2-enoic acid (CID 123292478) is 2-nitrobut-2-enoic acid.
What is the SMILES notation for 2-nitrobut-2-enoic acid?
The canonical SMILES for 2-nitrobut-2-enoic acid is CC=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitrobut-2-enoic acid?
The InChIKey is WTERXQXUTRDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7).
What are the key properties of 2-nitrobut-2-enoic acid?
2-nitrobut-2-enoic acid has a molecular weight of 131.09 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobut-2-enoic acid is sourced from PubChem (CID 123292478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).